Ieva Cepaite

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Questions related from Ieva Cepaite

How to calculate Electric Field Gradients of EXCITED states of molecules using Gaussian 16?

Dear all, I'm trying to run EFG calculations for LiK molecules using Gaussian16 software. As far as I'm aware the TD keyword produces excited state calculations using TDDFT. However if I then...

23 August 2018 7,141 3 View

Is it possible to use Gaussian and/or similar software to calculate the hyperfine structure constants of EXCITED states of molecules?

I am trying to determine the hyperfine structure of KLi excited states that are not available experimentally. It does not have to be absolutely exact but I'm wondering if there are ab initio or...

03 August 2018 8,143 3 View